2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 217206
• 分子式: C25H21N3O4
• 平均质量: 427.45194
• 单一同位素质量: 427.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC1OCCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCC1CCCO1
• InChI: InChI=1S/C25H21N3O4/c29-22(27-13-16-4-3-11-31-16)14-32-15-7-8-21-20(12-15)18-9-10-26-23-17-5-1-2-6-19(17)25(30)28(21)24(18)23/h1-2,5-10,12,16H,3-4,11,13-14H2,(H,27,29)
• InChIKey: AQGKERXUCLLWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164273116
• PubChem CID: 16407306

理论计算性质

• Acid pKa: 14.905162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2598057
• LogD (pH = 7.4): 2.2626252
• Log P: 2.2626612
• 摩尔折射率: 117.4837 cm^3
• 极化性: 49.019817 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds